From owner-chemistry@ccl.net Wed Mar 19 08:00:00 2014 From: "Varun Kundi chemvarun^gmail.com" To: CCL Subject: CCL:G: Imaginary part of Second Hyperpolarizabilities Message-Id: <-49864-140319042533-14401-Nls8E6YQvCyos4L8WG9zDA|server.ccl.net> X-Original-From: Varun Kundi Content-Type: multipart/alternative; boundary=047d7bdca37618907004f4f1658e Date: Wed, 19 Mar 2014 13:55:27 +0530 MIME-Version: 1.0 Sent to CCL by: Varun Kundi [chemvarun(_)gmail.com] --047d7bdca37618907004f4f1658e Content-Type: text/plain; charset=ISO-8859-1 Thanks Alam, I will try for it. Thank you very much. On Tue, Mar 18, 2014 at 2:24 PM, Mehboob Alam mehboob.cu]|[gmail.com < owner-chemistry=ccl.net> wrote: > Hi Varun, > > First of all, I'm not Sir :-), I'm a research student just like you. > > The TPA cross-section can be calculated using DALTON code. You can follow > this link to know how to get DALTON - > > www.daltonprogram.org/www/download.html > > Best of Luck, > Md. Mehboob Alam > Senior Research Fellow - CSIR-INDIA > Department of Chemistry, > University of Calcutta > Kolkata - 700 009, India > > > On Mon, Mar 17, 2014 at 7:53 PM, Varun chemvarun[#]gmail.com < > owner-chemistry###ccl.net> wrote: > >> Hello Alam Sir, >> In G09 user manual they have given Gamma keyword for second >> hyperpolarizabiliry. But I am confused for imaginary part. Which software >> provide us TPA cross section nd imaginary part?? If i need to write code >> for it please suggest me some material for that. Please guide me. >> >> On 17-Mar-2014, at 4:09 pm, "Mehboob Alam mehboob.cu~~gmail.com" < >> owner-chemistry~~ccl.net> wrote: >> >> Hi Varun, >> >> As far as I know, Gaussian do not calculate the TPA cross-section or the >> imaginary part of second hyperpolarizability, although it can provide the >> components of second hyperpolarizability using the keyword Polar=Cubic, you >> can find the details in Gaussian User manual. >> Hope it will be helpful. >> >> Best of Luck, >> Md. Mehboob Alam >> Senior Research Fellow - CSIR-INDIA >> Department of Chemistry, >> University of Calcutta >> Kolkata - 700 009, India >> >> >> On Mon, Mar 17, 2014 at 12:30 AM, Varun Kundi chemvarun%%gmail.com < >> owner-chemistry{}ccl.net> wrote: >> >>> >>> Sent to CCL by: "Varun Kundi" [chemvarun^^^gmail.com] >>> Dear All, >>> I am new in computational Chemistry. I started two photon absorption >>> studies. I want to calculate the Imaginary part of second >>> hyperpolariazability >>> and TPA Cross section. How can I do that by G09? Please send some >>> suggestions. >>> >>> Thank you. >>> >>> >>> >>> E-mail to subscribers: CHEMISTRY{}ccl.n= et or use: >>> =A0 =A0 =A0>>> >>> E-mail to administrators: CHEM= ISTRY-REQUEST{}ccl.net or use >>> =A0 =A0 =A0>>> =A0 =A0 =A0>>> >>> Job: http://www.ccl.n= et/jobs >>> Conferences: http://server.ccl.net/chemistry/announcements/co= >>> nferences/>>> =A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt>>> >>> >>> >> > -- With Regards *Varun Kundi* (Research Scholar) Theoretical Chemistry Lab, Department of Chemistry *Indian Institute of Technology, Roorkee.* Roorkee- 247 667 , UTTARAKHAND , INDIA Phone- 01332-286228 (O), 07351761002(M) Email- bmrvkdcy=iitr.ernet.in , chemvarun=gmail.com --047d7bdca37618907004f4f1658e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thanks Alam,
=A0 =A0 I will try for it. Thank you very= much.=A0


On Tue, Mar 18, 2014 at 2:24 PM, Mehboob Alam mehboob.cu]|[gmail.com <owner-chemistry=ccl.net> wrote:
Hi Varun,

First of all, I'm not Sir :-), I'm a research student just like y= ou.

The TPA cross-section can be calculated using DALTON co= de. You can follow this link to know how to get DALTON -


Best of Luck,
Md. Mehboob Alam
Senior Research Fellow - CSIR-INDIA
Department of Chemistry,
University of Calcutta
Kolkata - 700 009, India
=


On Mon, Mar 17, 2014 at 7:53 PM, Varun c= hemvarun[#]gmail.com <owner-chemistry###ccl.net> wrote:
Hello Alam Sir,
=
=A0 In G09 user manual they have given Gamma keyword for second hyperp= olarizabiliry. But I am confused for imaginary part. Which software provide= us TPA cross section nd imaginary part?? If i need to write code for it pl= ease suggest me some material for that. Please guide me.=A0

On 17-Mar-2014, at 4:09 pm, "Mehboob Alam mehboob.cu~~gmail.com" <owner-chemistry~~ccl.net> wr= ote:

<= div>
Hi Varun,

As far as I know, Gaussian do not calculate= the TPA cross-section or the imaginary part of second hyperpolarizability,= although it can provide the components of second hyperpolarizability using= the keyword Polar=3DCubic, you can find the details in Gaussian User manua= l.
Hope it will be helpful.

Best of Luck,
Md. Mehboob Alam
Senior R= esearch Fellow - CSIR-INDIA
Department of Chemistry,
University of Calcutta
Kolkata - 700 009, India


On Mon, Mar 17, 2014 at 12:30= AM, Varun Kundi chemvarun%%= gmail.com <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: "Varun =A0Kundi" [chemvarun^^^gmail.com]
Dear All,
=A0 I am new in computational Chemistry. I started two photon absorption studies. I want to calculate the Imaginary part of second hyperpolariazabil= ity
and TPA Cross section. How can I do that by G09? =A0Please send some
suggestions.

Thank you.



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--
With Regards

Varun Kundi (Research Scholar)
Theoretical Chemistry Lab, Department of Chemistry
Indian Institute of Technology, R= oorkee.
Roorkee- 247 667 , UTTARAKHAND , IND= IA
Phone- 01332-286228 (O), 07351761002= (M)
Email-=A0b= mrvkdcy=iitr.ernet.in=A0,=A0chemvarun=gmail.com
--047d7bdca37618907004f4f1658e-- From owner-chemistry@ccl.net Wed Mar 19 13:09:00 2014 From: "ranga- -iitp.ac.in" To: CCL Subject: CCL: WFA Surface analysis suite. Message-Id: <-49865-140319095558-22764-++WUUbFq+TBCYyXTIq1BFg||server.ccl.net> X-Original-From: ranga(-)iitp.ac.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 19 Mar 2014 19:21:16 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: ranga---iitp.ac.in Hi all, I am interested in obtaining the Wave Function Analysis - Surface Analysis Suite (WFA-SAS) by Dr. Felipe Bulat. It is available free of charge from Dr. Felipe Bulat directly, however the e-mail address provided at, http://www.clevetheocomp.org/programs_and_resources_wfa_sas_screen.html bounces back. If anyone has access to the suite could you possibly share it? Looking forward positive response, With Best Regards, Ranga